GENERAL INFO

Title: 000011018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1094.58258294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7364 -0.1434 0.9390 16.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2497 -119.1062 -137.8816 -6.3386 10.6464 -0.6937

JOB |

Energies

Energy Value Units
SCF Done: -1094.58257423 Eh
Zero-point correction 0.427731 Eh
Thermal correction to Energy 0.451431 Eh
Thermal correction to Enthalpy 0.452375 Eh
Thermal correction to Gibbs Free Energy 0.372257 Eh
Sum of electronic and zero-point Energies -1094.154843 Eh
Sum of electronic and thermal Energies -1094.131144 Eh
Sum of electronic and thermal Enthalpies -1094.130200 Eh
Sum of electronic and thermal Free Energies -1094.210317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7385 0.3715 0.0473 15.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0568 -119.6851 -138.3979 -3.8468 7.2063 -2.2584

Report data Creative Commons License
This HTML file Creative Commons License